Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 117, Issue 19, Pages 8898-8904Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1513312
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We present a classical interatomic force field for liquid SiO2 which has been parametrized using the forces, stresses and energies extracted from ab initio calculations. We show how inclusion of more electronic effects in a phenomenological way and parametrization at the relevant conditions of pressure and temperature allow the creation of more accurate force fields. We compare the results of simulations with this force field both to experiment and to the results of ab initio molecular dynamics simulations and show how our procedure leads to comparisons which are greatly improved with respect to the most widely used force fields for silica. (C) 2002 American Institute of Physics.
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